N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline

C52H35NS — CID 170037663

IUPACN-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6sc7ccccc7c65)c4)cc3)cc2)cc1
InChIInChI=1S/C52H35NS/c1-3-11-36(12-4-1)38-19-21-41(22-20-38)46-15-7-9-17-49(46)53(44-29-23-39(24-30-44)37-13-5-2-6-14-37)45-31-25-40(26-32-45)42-27-33-47-43(35-42)28-34-51-52(47)48-16-8-10-18-50(48)54-51/h1-35H
InChIKeyJQJJSMHUFDVSBI-UHFFFAOYSA-N
MW705.93 g/mol
LogP15.35
Rot. Bonds7

About N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline

N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline (PubChem CID 170037663) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
PubChem CID170037663
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6sc7ccccc7c65)c4)cc3)cc2)cc1
InChIInChI=1S/C52H35NS/c1-3-11-36(12-4-1)38-19-21-41(22-20-38)46-15-7-9-17-49(46)53(44-29-23-39(24-30-44)37-13-5-2-6-14-37)45-31-25-40(26-32-45)42-27-33-47-43(35-42)28-34-51-52(47)48-16-8-10-18-50(48)54-51/h1-35H
InChIKeyJQJJSMHUFDVSBI-UHFFFAOYSA-N
XLogP15.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218
N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170038276
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-(4-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
CID 166055539
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 170038101
N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline
CID 164721803
N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037433
N-(4-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-9-(3-phenylphenyl)dibenzothiophen-2-amine
CID 166055460

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline (CID 170037663) is N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(ccc6sc7ccccc7c65)c4)cc3)cc2)cc1.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
The InChIKey is JQJJSMHUFDVSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-3-11-36(12-4-1)38-19-21-41(22-20-38)46-15-7-9-17-49(46)53(44-29-23-39(24-30-44)37-13-5-2-6-14-37)45-31-25-40(26-32-45)42-27-33-47-43(35-42)28-34-51-52(47)48-16-8-10-18-50(48)54-51/h1-35H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline has a molecular weight of 705.93 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 170037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).